Materials id 8198 / Rb3Cu5O4 / P2_1/c (14) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_1/c (14) / -P 2ybc - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-8198-20180417.tar.lzma <./mp-8198-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-8198/ `_ Phonon band structure ---------------------- .. image:: mp-8198-band.png Phonon DOS ----------- .. image:: mp-8198-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-8198-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.8815606200000001, 0.0000000000000000, 0.0002864800000000 ] # a - [ 0.0000000000000000, 7.2309340700000000, 0.0000000000000000 ] # b - [ -4.0939808600000003, 0.0000000000000000, 13.5552317900000006 ] # c points: - symbol: O # 1 coordinates: [ 0.5059570200000000, 0.1895420600000000, 0.3891620600000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.4940429800000000, 0.6895420600000000, 0.1108379400000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.4940429800000000, 0.8104579400000000, 0.6108379400000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.5059570200000000, 0.3104579400000000, 0.8891620600000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.9698769300000000, 0.4566145900000000, 0.3687623400000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.0301230700000000, 0.9566145900000000, 0.1312376600000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.0301230700000000, 0.5433854100000000, 0.6312376600000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.9698769300000000, 0.0433854100000000, 0.8687623400000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.3648642800000000, 0.3415551800000000, 0.6220342900000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.6351357200000000, 0.8415551800000000, 0.8779657100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.6351357200000000, 0.6584448200000000, 0.3779657100000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.3648642800000000, 0.1584448200000000, 0.1220342900000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.8934865600000000, 0.0716674600000000, 0.6022167100000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.1065134400000000, 0.5716674600000000, 0.8977832900000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.1065134400000000, 0.9283325400000000, 0.3977832900000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.8934865600000000, 0.4283325400000000, 0.1022167100000000 ] mass: 15.999400 - symbol: Cu # 17 coordinates: [ 0.5673101800000000, 0.4208227900000000, 0.3785745100000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.0384428500000000, 0.8051677300000000, 0.8802708299999999 ] mass: 63.546000 - symbol: Cu # 19 coordinates: [ 0.9615571500000000, 0.1948322700000000, 0.1197291700000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.0384428500000000, 0.6948322700000000, 0.3802708300000000 ] mass: 63.546000 - symbol: Cu # 21 coordinates: [ 0.7993749200000000, 0.9431678000000000, 0.8656617599999999 ] mass: 63.546000 - symbol: Cu # 22 coordinates: [ 0.2006250800000000, 0.4431678000000000, 0.6343382400000001 ] mass: 63.546000 - symbol: Cu # 23 coordinates: [ 0.2006250800000000, 0.0568322000000000, 0.1343382400000000 ] mass: 63.546000 - symbol: Cu # 24 coordinates: [ 0.7993749200000000, 0.5568322000000000, 0.3656617600000000 ] mass: 63.546000 - symbol: Cu # 25 coordinates: [ 0.5638333100000000, 0.8263695400000000, 0.7430852200000000 ] mass: 63.546000 - symbol: Cu # 26 coordinates: [ 0.4361666900000000, 0.3263695400000000, 0.7569147800000000 ] mass: 63.546000 - symbol: Cu # 27 coordinates: [ 0.4361666900000000, 0.1736304600000000, 0.2569147800000000 ] mass: 63.546000 - symbol: Cu # 28 coordinates: [ 0.5638333100000000, 0.6736304600000000, 0.2430852200000000 ] mass: 63.546000 - symbol: Cu # 29 coordinates: [ 0.9316603200000000, 0.0527346200000000, 0.7349271700000000 ] mass: 63.546000 - symbol: Cu # 30 coordinates: [ 0.0683396800000000, 0.5527346200000000, 0.7650728300000000 ] mass: 63.546000 - symbol: Cu # 31 coordinates: [ 0.0683396800000000, 0.9472653800000000, 0.2650728300000000 ] mass: 63.546000 - symbol: Cu # 32 coordinates: [ 0.9316603200000000, 0.4472653800000000, 0.2349271700000000 ] mass: 63.546000 - symbol: Cu # 33 coordinates: [ 0.4326898200000000, 0.5791772100000000, 0.6214254900000000 ] mass: 63.546000 - symbol: Cu # 34 coordinates: [ 0.5673101800000000, 0.0791772100000000, 0.8785745100000000 ] mass: 63.546000 - symbol: Cu # 35 coordinates: [ 0.9615571500000000, 0.3051677300000000, 0.6197291700000001 ] mass: 63.546000 - symbol: Cu # 36 coordinates: [ 0.4326898200000000, 0.9208227900000000, 0.1214254900000000 ] mass: 63.546000 - symbol: Rb # 37 coordinates: [ 0.6048073700000000, 0.1687691200000000, 0.5945239300000000 ] mass: 85.467800 - symbol: Rb # 38 coordinates: [ 0.3951926300000000, 0.6687691200000000, 0.9054760700000000 ] mass: 85.467800 - symbol: Rb # 39 coordinates: [ 0.3951926300000000, 0.8312308800000000, 0.4054760700000000 ] mass: 85.467800 - symbol: Rb # 40 coordinates: [ 0.6048073700000000, 0.3312308800000000, 0.0945239300000000 ] mass: 85.467800 - symbol: Rb # 41 coordinates: [ 0.7698149900000000, 0.7859349900000000, 0.0848590400000000 ] mass: 85.467800 - symbol: Rb # 42 coordinates: [ 0.2301850100000000, 0.2859349900000000, 0.4151409600000000 ] mass: 85.467800 - symbol: Rb # 43 coordinates: [ 0.2301850100000000, 0.2140650100000000, 0.9151409600000000 ] mass: 85.467800 - symbol: Rb # 44 coordinates: [ 0.7698149900000000, 0.7140650100000000, 0.5848590400000000 ] mass: 85.467800 - symbol: Rb # 45 coordinates: [ 0.8229093100000000, 0.0817689000000000, 0.3917839600000000 ] mass: 85.467800 - symbol: Rb # 46 coordinates: [ 0.1770906900000000, 0.5817689000000000, 0.1082160400000000 ] mass: 85.467800 - symbol: Rb # 47 coordinates: [ 0.1770906900000000, 0.9182311000000000, 0.6082160400000000 ] mass: 85.467800 - symbol: Rb # 48 coordinates: [ 0.8229093100000000, 0.4182311000000000, 0.8917839600000000 ] mass: 85.467800 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 - 21 - 22 - 23 - 24 - 25 - 26 - 27 - 28 - 29 - 30 - 31 - 32 - 33 - 34 - 35 - 36 - 37 - 38 - 39 - 40 - 41 - 42 - 43 - 44 - 45 - 46 - 47 - 48 Citation ----------- .. _the Materials Project: https://www.materialsproject.org/ .. _the Materials Project citation: https://materialsproject.org/citing .. _SeeK-path: http://materialscloud.org/tools/seekpath .. The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. The phonon band structure paths are determined using `SeeK-path`_. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at :ref:`crystal_structure_and_citation`. License -------------- The contents of this web page are licensed under a `Creative Commons 4.0 Attribution International License `_. .. image :: https://i.creativecommons.org/l/by/4.0/88x31.png :target: http://creativecommons.org/licenses/by/4.0/ :alt: license